About: "RMSD for the protein- ligand complexes for ligands (poses). "

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Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases 1

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Scientist
Guilherme M Silva 1, Rosivaldo S Borges 2 3, Kelton L B Santos 2 3, Leonardo B Federico 4, Isaque A G Francischini 4, Suzane Q Gomes 1, Mariana P Barcelos 4, Rai C Silva 1, Cleydson B R Santos 2 3 4, Carlos H T P Silva
Protein
Glycogen synthase kinase-3 beta (GSK-3β)
Ligand
VP07 (class of quinolonic derivatives)
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
Glycogen synthase kinase 3 (GSK3) a protein kinase that phosphorylated and inhibited glycogen synthase [1], the enzyme that catalyzes the transfer of glucose from UDPG to glycogen
Ligand Details
The quinolone derivative 4-Nitroquinoline 1-oxide (4NQO) is an N-nitroso compound that facilitates carcinogenesis via generation of DNA damage, including oxidized bases, DNA adducts, abasic sites, single-strand breaks and pyrimidine dimers
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